▎ 摘　　要

Here we report a quantum mechanical molecular dynamics (QM/MD) study of a fusion process of an open-ended carbon nanotube on a graphene hole, which results in the formation of a so-called pillared graphene structure - a three-dimensional nanomaterial consisting entirely of sp(2)-carbons. The self-consistent-charge density-functional tight-binding potential was adopted in this study. Two different sizes of graphene holes with 12 or 24 central carbon atoms removed from a graphene flake, and a (6,6) carbon nanotube with a compatible diameter were adopted. Formations of 6-7-6/5-8-5 defect structures were found on the fusion border between tube and graphene hole. The 6-7-6 structure was found to bear less curvature-induced strain energy and therefore to be more stable and much easier to form than the 5-8-5 structure.